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A DENSITY FUNCTIONAL THEORY INVESTIGATION OF THE INTERACTION OF WATER AND ETHANOL WITH TRANSITION -METAL CLUSTERS SUPPORTED ON THE CeO2(hkl) SURFACES

Grant number: 14/02213-4
Support type:Scholarships in Brazil - Post-Doctorate
Effective date (Start): September 01, 2014
Effective date (End): August 31, 2017
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal researcher:Juarez Lopes Ferreira da Silva
Grantee:Yohanna Seminóvski Pérez
Home Institution: Instituto de Química de São Carlos (IQSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil

Abstract

The development of new catalyst devices for the production of hydrogen (H2 ) from ethanol (C2H5 OH) is one of the main problems to be solved for the economic success of direct-ethanol fuel-cells (DEFC). Steam reforming, which is one of the main routes to obtain H2 from ethanol, as well as ethanol oxidation, are critically dependent on the choice of the catalyst system, which iscommonly composed by transition-metals (TM) particles, e.g., Rh, Pd, Pt, Fe, Pd, etc, supported on metal-oxides, e.g., Al2O2 , CeO2, V2O2 , SiO2, etc. Among those oxides, cerium oxides have attracted great attention due to the oxygen storage capacity and to the ability to change the oxidation state under different oxygen environment, which has been assumed to play a crucial role in catalysis. For most applications, TM particles have microscopic size, however, with the advent of new experimental techniques, nanoparticles and even clusters have been supported on oxides surfaces for catalytic application. Nowadays, it is clear that a microscopic understanding of the catalyticprocess is a key step to understand the physical parameters that determines the success or failure of a particular catalyst. In this postdoc project, we propose to use first-principles computational tools based on density functional theory as implemented in the Vienna Ab Initio simulation package (VASP) to obtain an atom-level understanding of the interaction of water and ethanol with TM clusters supported on theCeO2 (hkl) surfaces, which can contribute to improve our understanding of the interaction of water and ethanol molecules with realistic catalytic systems.

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Scientific publications
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
MUCELINI, JOHNATAN; COSTA-AMARAL, RAFAEL; SEMINOVSKI, YOHANNA; DA SILVA, JUAREZ L. F. Ab initio investigation of the formation of ZrO2-like structures upon the adsorption of Zr-n on the CeO2(111) surface. Journal of Chemical Physics, v. 149, n. 24 DEC 28 2018. Web of Science Citations: 1.
SEMINOVSKI, YOHANNA; AMARAL, RAFAEL C.; TERESHCHUK, POLINA; DA SILVA, JUAREZ L. F. The role of the anionic and cationic pt sites in the adsorption site preference of water and ethanol on defected Pt-4/Pt(111) substrates: A density functional theory investigation within the D3 van der waals corrections. Surface Science, v. 667, p. 84-91, JAN 2018. Web of Science Citations: 4.
SEMINOVSKI, YOHANNA; TERESHCHUK, POLINA; KIEJNA, ADAM; DA SILVA, JUAREZ L. F. The role of the cationic Pt sites in the adsorption properties of water and ethanol on the Pt-4/Pt(111) and Pt-4/CeO2(111) substrates: A density functional theory investigation. Journal of Chemical Physics, v. 145, n. 12 SEP 28 2016. Web of Science Citations: 6.

Please report errors in scientific publications list by writing to: cdi@fapesp.br.